(2H3)methanethiol

• ChemBase ID: 134946
• Molecular Formular: CH4S
• Molecular Mass: 48.10746
• Monoisotopic Mass: 48.00337113
• SMILES: CS
• Canonical SMILES: CS
• InChI: InChI=1S/CH4S/c1-2/h2H,1H3
• InChIKey: LSDPWZHWYPCBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methanethiol
• IUPAC Traditional name: (^2H₃)methanethiol
• Synonyms: Methyl-d3 mercaptan; Methane-d3-thiol; 巯基甲烷-d3; 甲烷-d3-硫醇

Database IDs

• CAS Number: 73142-81-1
• MDL Number: MFCD00190477
• PubChem SID: 162229221
• PubChem CID: 138953

CALCULATED PROPERTIES

• Acid pKa: 10.336813
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.8365644
• LogD (pH = 7.4): 0.8361044
• Log P: 0.83657026
• Molar Refractivity: 14.2407 cm^3
• Polarizability: 5.622169 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -.4 °F; -18 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Highly flammable (F+); Nature polluting (N); Toxic (T)
• UN Number: 1064
• German water hazard class: 3
• Hazard Class: 2.3
• Risk Statements: 12-23-50/53
• Safety Statements: 16-25-60-61
• GHS Pictograms: GHS02; GHS04; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280-H331-H410
• GHS Precautionary statements: P210-P261-P273-P311-P410 + P403-P501
• RID/ADR: UN 1064 2.3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 51.13 by atom % calculation
• Linear Formula: CD3SH

DETAILS

Sigma Aldrich - 614904

Packaging
5 g in Sure-Pac™
Sure/Pac™ cylinder with SS 1/4" male NPT valve
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Recommended products
Stainless steel hose adapter Z14,683-8 or stainless steel body mini gas regulator Z51,354-7 is recommended.